MMsINC Database Search


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MMsINC code: MMs02314263

Type: Neutral
Formula: C₁₂H₁₃BrN₄

SMILES:

Brc1c(nc(nc1Nc1ccc(cc1)C)N)C

InChI:

InChI=1/C12H13BrN4/c1-7-3-5-9(6-4-7)16-11-10(13)8(2)15-12(14)17-11/h3-6H,1-2H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5634 kcal/mol

Physical Properties
Molecular Weight: 293.168 g/mol	logS: -4.41964	SlogP: 3.18174	Reactive groups: 0

Topological Properties
Globularity: 0.0283986	Sterimol/B1: 2.64922	Sterimol/B2: 2.67581	Sterimol/B3: 4.34711
Sterimol/B4: 5.53124	Sterimol/L: 14.2967

Surface and Volume Properties
Accessible surface: 476.289	Positive charged surface: 269.248	Negative charged surface: 207.041	Volume: 240.25
Hydrophobic surface: 369.986	Hydrophilic surface: 106.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.